3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide

C22H22FNO2S — CID 3962971

IUPAC3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccccc1F)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H22FNO2S/c23-18-11-5-6-12-19(18)24-22(25)21-17(14-27-15-8-2-1-3-9-15)16-10-4-7-13-20(16)26-21/h4-7,10-13,15H,1-3,8-9,14H2,(H,24,25)
InChIKeyYTSDYYIZHIQHNG-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.39
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide (PubChem CID 3962971) has the molecular formula C22H22FNO2S and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
PubChem CID3962971
Molecular FormulaC22H22FNO2S
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccccc1F)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H22FNO2S/c23-18-11-5-6-12-19(18)24-22(25)21-17(14-27-15-8-2-1-3-9-15)16-10-4-7-13-20(16)26-21/h4-7,10-13,15H,1-3,8-9,14H2,(H,24,25)
InChIKeyYTSDYYIZHIQHNG-UHFFFAOYSA-N
XLogP6.39
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 4255361
3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7962711
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-[2-(furan-2-carbonylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55549464
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 16575217
3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide
CID 5177160

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide (CID 3962971) is 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide is O=C(Nc1ccccc1F)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide?
The InChIKey is YTSDYYIZHIQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2S/c23-18-11-5-6-12-19(18)24-22(25)21-17(14-27-15-8-2-1-3-9-15)16-10-4-7-13-20(16)26-21/h4-7,10-13,15H,1-3,8-9,14H2,(H,24,25).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).